Re: [Wien] LAPW1 error
Which version of ifort (do ifort -version)? I know there is a bug with some 2017 and -assume buffered_io that effects the mixer. It might be connected, or not. Ifort can be buggy, but it is faster than gfortran with Intel CPUs. It is good to keep more than one version so one can regress to check problems. Also the Intel IMPI is buggy with a memory leak that was only recently fixed. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Mon, Oct 5, 2020, 07:23 Israel Omar Perez Lopez wrote: > Hi > > That same problem happens to me with version 19.1 and 19.2 for some basic > structures (for instance Li Im-3m) using ifort 2018, that doesn't happen > with gfortran for version 18 or 19. I do not know why. But when it happens, > I use the .machines file and set the omp_global to 1 and run in parallel. > The error no longer appears. Apparently, there is a problem with the > OMP_NUM_THREADS variable. If during installation of Wien2k the system > detects 2 cores, but you set it 4 or 8, those kinds of errors show up. In > my case, I have 4 cores in a laptop. If I set it to 4 the problem shows up > every time a SCF is executed. Then I set to 2 and works fine for most > structures but in some fails. In those cases I create the .machines and set > omp_global to 1 and no error is issued. > > Hope this helps > > Dr. Israel Pérez > > Institute of Engineering and Technology > > Department of Physics and Mathematics, > > Universidad Autónoma de Ciudad Juárez > > Av. del Charro 450 Nte., Col. Partido Romero, > > Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310 > > Tel: +52 (656) 688 4887 > > > National Council of Science and Technology > > Insurgentes Sur No. 1582, > > Col. Crédito Constructor, C.P. 03940 > > Del. Benito Juárez, México D. F. > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
Hi That same problem happens to me with version 19.1 and 19.2 for some basic structures (for instance Li Im-3m) using ifort 2018, that doesn't happen with gfortran for version 18 or 19. I do not know why. But when it happens, I use the .machines file and set the omp_global to 1 and run in parallel. The error no longer appears. Apparently, there is a problem with the OMP_NUM_THREADS variable. If during installation of Wien2k the system detects 2 cores, but you set it 4 or 8, those kinds of errors show up. In my case, I have 4 cores in a laptop. If I set it to 4 the problem shows up every time a SCF is executed. Then I set to 2 and works fine for most structures but in some fails. In those cases I create the .machines and set omp_global to 1 and no error is issued. Hope this helps Dr. Israel P?rez Institute of Engineering and Technology Department of Physics and Mathematics, Universidad Aut?noma de Ciudad Ju?rez Av. del Charro 450 Nte., Col. Partido Romero, Ciudad Ju?rez, Juarez Chihuahua. Mexico C. P. 32310 Tel: +52 (656) 688 4887 National Council of Science and Technology Insurgentes Sur No. 1582, Col. Cr?dito Constructor, C.P. 03940 Del. Benito Ju?rez, M?xico D. F. From: Wien on behalf of Peter Blaha Sent: Sunday, October 4, 2020 1:38 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] LAPW1 error How do you compile wien2k ? ifort or gfortran ? Which version ? Could it be that your compiler was upgraded and you must recompile ? In any case recompile, maybe with -O1 or even -O0 -C Am 04.10.2020 um 16:32 schrieb Riyajul Islam: > I did search in the wien2k mailing list. The suggestions given there is > related to case.struct and case.in1 files. > > On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <mailto:fabien.t...@tuwien.ac.at>> wrote: > > If not already done, also search for problems/solutions related to > SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list. > > > > *From:* Wien <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > Riyajul Islam mailto:riyaju...@gmail.com>> > *Sent:* Sunday, October 4, 2020 4:25 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] LAPW1 error > I have tried many times in new directories. Most probably i have to > install scalapack/lapack and recompile wien2k again. > > On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, <mailto:fabien.t...@tuwien.ac.at>> wrote: > > As I said, it works for me. Using your first struct file and > executing > init_lapw -b -sp > runsp_lapw -ec 0.0001 -cc 0.0001 -NI > the calculation finishes properly. > Is it really not working if you follow this same procedure in a > new directory? > If not, maybe there is a problem/bug with your installed > Scalapack/LAPACK library? > > > From: Wien <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > Riyajul Islam mailto:riyaju...@gmail.com>> > Sent: Sunday, October 4, 2020 3:43 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > > It crashes during the 1st iteration. Error occurs in > non-parallel calculation also. I'm using the 19.2 version of > wien2k. I ran other structures and it works fine. > > > On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, > mailto:fabien.t...@tuwien.ac.at>> wrote: >More questions: > At which iteration is it crashing? At the first one or not? > Is it crashing also in non-parallel calculation? > Which WIEN2k version are you using? > > One remark: > This second structure corresponds to FeNi, while the first one > was for Fe2Ni. > > > From: Wien <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of > Riyajul Islam mailto:riyaju...@gmail.com>> > Sent: Sunday, October 4, 2020 2:58 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > Calculations details > spin-polarized > PBE functional > RKmax= changed from 5-9 > After initialization, I tried running the command runsp_lapw -p > -ec 0.0001 -cc 0.0001 -NI > > I tried with another bct structure of FeNi ( case.struct and > case.in1 files are attached), mentioned in the > paper 10.1103/PhysRevB.90.014402 > > On Sun, 4 Oct 2020 at 18:13, Tran, Fabien > mailto:fabien.t...@tuwien.ac.at>> wrote: >Hi, >
Re: [Wien] LAPW1 error
How do you compile wien2k ?
ifort or gfortran ? Which version ?
Could it be that your compiler was upgraded and you must recompile ?
In any case recompile, maybe with -O1 or even -O0 -C
Am 04.10.2020 um 16:32 schrieb Riyajul Islam:
I did search in the wien2k mailing list. The suggestions given there is
related to case.struct and case.in1 files.
On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, <mailto:fabien.t...@tuwien.ac.at>> wrote:
If not already done, also search for problems/solutions related to
SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list.
*From:* Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
*Sent:* Sunday, October 4, 2020 4:25 PM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] LAPW1 error
I have tried many times in new directories. Most probably i have to
install scalapack/lapack and recompile wien2k again.
On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, mailto:fabien.t...@tuwien.ac.at>> wrote:
As I said, it works for me. Using your first struct file and
executing
init_lapw -b -sp
runsp_lapw -ec 0.0001 -cc 0.0001 -NI
the calculation finishes properly.
Is it really not working if you follow this same procedure in a
new directory?
If not, maybe there is a problem/bug with your installed
Scalapack/LAPACK library?
From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 3:43 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
It crashes during the 1st iteration. Error occurs in
non-parallel calculation also. I'm using the 19.2 version of
wien2k. I ran other structures and it works fine.
On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien,
mailto:fabien.t...@tuwien.ac.at>> wrote:
More questions:
At which iteration is it crashing? At the first one or not?
Is it crashing also in non-parallel calculation?
Which WIEN2k version are you using?
One remark:
This second structure corresponds to FeNi, while the first one
was for Fe2Ni.
From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 2:58 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] LAPW1 error
Calculations details
spin-polarized
PBE functional
RKmax= changed from 5-9
After initialization, I tried running the command runsp_lapw -p
-ec 0.0001 -cc 0.0001 -NI
I tried with another bct structure of FeNi ( case.struct and
case.in1 files are attached), mentioned in the
paper 10.1103/PhysRevB.90.014402
On Sun, 4 Oct 2020 at 18:13, Tran, Fabien
mailto:fabien.t...@tuwien.ac.at>> wrote:
Hi,
I can not reproduce this error, at least not with default
parameters and PBE functional.
You need to provide more information like the functional,
spin-polarized or non-spin-polarized,
the command that you executed, etc.
Besides, are you sure that your structure is correct? It
corresponds to Fe2Ni, which seems very odd.
From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of
Riyajul Islam mailto:riyaju...@gmail.com>>
Sent: Sunday, October 4, 2020 10:26 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] LAPW1 error
Dear WIEN2k users,
I am trying to run scf on FeNi fct structure. while running I am
getting the error
** Error in Parallel LAPW1
** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020
** check ERROR FILES!
Cholesky INFO = 262
'SECLR4' - POTRF (Scalapack/LAPACK) failed.
Here I have attached the case.struct and case.in1 files.
Any help would be gratefully appreciated. Many thanks in advance.
Regards
--
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
___
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<mailto:Wien@zeus.theochem.tuwien.ac.at>
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SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
Riyajul Islam
Ph.D Scholar
National Institute of
Re: [Wien] LAPW1 error
Riyajul Islam mailto:riyaju...@gmail.com>> *Sent:* Sunday, October 4, 2020 4:25 PM I have tried many times in new directories. Better send the whole init package (without clm files), struct, all .in* files, klist-kgen, and so forth (gzipped). Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
I did search in the wien2k mailing list. The suggestions given there is related to case.struct and case.in1 files. On Sun, 4 Oct 2020, 7:59 pm Tran, Fabien, wrote: > If not already done, also search for problems/solutions related to SECLR4, > POTRF, or Scalapack/LAPACK in the WIEN2k mailing list. > > > -- > *From:* Wien on behalf of > Riyajul Islam > *Sent:* Sunday, October 4, 2020 4:25 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] LAPW1 error > > I have tried many times in new directories. Most probably i have to > install scalapack/lapack and recompile wien2k again. > > On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, > wrote: > >> As I said, it works for me. Using your first struct file and executing >> init_lapw -b -sp >> runsp_lapw -ec 0.0001 -cc 0.0001 -NI >> the calculation finishes properly. >> Is it really not working if you follow this same procedure in a new >> directory? >> If not, maybe there is a problem/bug with your installed Scalapack/LAPACK >> library? >> >> >> From: Wien on behalf of >> Riyajul Islam >> Sent: Sunday, October 4, 2020 3:43 PM >> To: A Mailing list for WIEN2k users >> Subject: Re: [Wien] LAPW1 error >> >> >> It crashes during the 1st iteration. Error occurs in non-parallel >> calculation also. I'm using the 19.2 version of wien2k. I ran other >> structures and it works fine. >> >> >> On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, >> wrote: >> More questions: >> At which iteration is it crashing? At the first one or not? >> Is it crashing also in non-parallel calculation? >> Which WIEN2k version are you using? >> >> One remark: >> This second structure corresponds to FeNi, while the first one was for >> Fe2Ni. >> >> >> From: Wien on behalf of >> Riyajul Islam >> Sent: Sunday, October 4, 2020 2:58 PM >> To: A Mailing list for WIEN2k users >> Subject: Re: [Wien] LAPW1 error >> >> Calculations details >> spin-polarized >> PBE functional >> RKmax= changed from 5-9 >> After initialization, I tried running the command runsp_lapw -p -ec >> 0.0001 -cc 0.0001 -NI >> >> I tried with another bct structure of FeNi ( case.struct and case.in1 >> files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 >> >> On Sun, 4 Oct 2020 at 18:13, Tran, Fabien >> wrote: >> Hi, >> >> I can not reproduce this error, at least not with default parameters and >> PBE functional. >> You need to provide more information like the functional, spin-polarized >> or non-spin-polarized, >> the command that you executed, etc. >> Besides, are you sure that your structure is correct? It corresponds to >> Fe2Ni, which seems very odd. >> >> >> From: Wien on behalf of >> Riyajul Islam >> Sent: Sunday, October 4, 2020 10:26 AM >> To: A Mailing list for WIEN2k users >> Subject: [Wien] LAPW1 error >> >> Dear WIEN2k users, >> I am trying to run scf on FeNi fct structure. while running I am getting >> the error >> >> ** Error in Parallel LAPW1 >> ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 >> ** check ERROR FILES! >> Cholesky INFO = 262 >> 'SECLR4' - POTRF (Scalapack/LAPACK) failed. >> >> Here I have attached the case.struct and case.in1 files. >> >> Any help would be gratefully appreciated. Many thanks in advance. >> >> Regards >> >> -- >> Riyajul Islam >> Ph.D Scholar >> National Institute of Technology Nagaland >> Chumukedima, Dimapur >> Nagaland 797103, India >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> >> >> -- >> >> >> >> >> Riyajul Islam >> Ph.D Scholar >> National Institute of Technology Nagaland >> >> >> Chumukedima, Dimapur >> Nagaland 797103, India >> >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
If not already done, also search for problems/solutions related to SECLR4, POTRF, or Scalapack/LAPACK in the WIEN2k mailing list. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 4:25 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error I have tried many times in new directories. Most probably i have to install scalapack/lapack and recompile wien2k again. On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, mailto:fabien.t...@tuwien.ac.at>> wrote: As I said, it works for me. Using your first struct file and executing init_lapw -b -sp runsp_lapw -ec 0.0001 -cc 0.0001 -NI the calculation finishes properly. Is it really not working if you follow this same procedure in a new directory? If not, maybe there is a problem/bug with your installed Scalapack/LAPACK library? From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 3:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error It crashes during the 1st iteration. Error occurs in non-parallel calculation also. I'm using the 19.2 version of wien2k. I ran other structures and it works fine. On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, mailto:fabien.t...@tuwien.ac.at>> wrote: More questions: At which iteration is it crashing? At the first one or not? Is it crashing also in non-parallel calculation? Which WIEN2k version are you using? One remark: This second structure corresponds to FeNi, while the first one was for Fe2Ni. From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 2:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error Calculations details spin-polarized PBE functional RKmax= changed from 5-9 After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI I tried with another bct structure of FeNi ( case.struct and case.in1 files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 On Sun, 4 Oct 2020 at 18:13, Tran, Fabien mailto:fabien.t...@tuwien.ac.at>> wrote: Hi, I can not reproduce this error, at least not with default parameters and PBE functional. You need to provide more information like the functional, spin-polarized or non-spin-polarized, the command that you executed, etc. Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd. From: Wien mailto:wien-boun...@zeus.theochem.tuwien.ac.at>> on behalf of Riyajul Islam mailto:riyaju...@gmail.com>> Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
I have tried many times in new directories. Most probably i have to install scalapack/lapack and recompile wien2k again. On Sun, 4 Oct 2020, 7:48 pm Tran, Fabien, wrote: > As I said, it works for me. Using your first struct file and executing > init_lapw -b -sp > runsp_lapw -ec 0.0001 -cc 0.0001 -NI > the calculation finishes properly. > Is it really not working if you follow this same procedure in a new > directory? > If not, maybe there is a problem/bug with your installed Scalapack/LAPACK > library? > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 3:43 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > > It crashes during the 1st iteration. Error occurs in non-parallel > calculation also. I'm using the 19.2 version of wien2k. I ran other > structures and it works fine. > > > On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, > wrote: > More questions: > At which iteration is it crashing? At the first one or not? > Is it crashing also in non-parallel calculation? > Which WIEN2k version are you using? > > One remark: > This second structure corresponds to FeNi, while the first one was for > Fe2Ni. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 2:58 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > Calculations details > spin-polarized > PBE functional > RKmax= changed from 5-9 > After initialization, I tried running the command runsp_lapw -p -ec 0.0001 > -cc 0.0001 -NI > > I tried with another bct structure of FeNi ( case.struct and case.in1 > files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 > > On Sun, 4 Oct 2020 at 18:13, Tran, Fabien > wrote: > Hi, > > I can not reproduce this error, at least not with default parameters and > PBE functional. > You need to provide more information like the functional, spin-polarized > or non-spin-polarized, > the command that you executed, etc. > Besides, are you sure that your structure is correct? It corresponds to > Fe2Ni, which seems very odd. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 10:26 AM > To: A Mailing list for WIEN2k users > Subject: [Wien] LAPW1 error > > Dear WIEN2k users, > I am trying to run scf on FeNi fct structure. while running I am getting > the error > > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 > ** check ERROR FILES! > Cholesky INFO = 262 > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. > > Here I have attached the case.struct and case.in1 files. > > Any help would be gratefully appreciated. Many thanks in advance. > > Regards > > -- > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > Chumukedima, Dimapur > Nagaland 797103, India > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > > > > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > > > Chumukedima, Dimapur > Nagaland 797103, India > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
As I said, it works for me. Using your first struct file and executing init_lapw -b -sp runsp_lapw -ec 0.0001 -cc 0.0001 -NI the calculation finishes properly. Is it really not working if you follow this same procedure in a new directory? If not, maybe there is a problem/bug with your installed Scalapack/LAPACK library? From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 3:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error It crashes during the 1st iteration. Error occurs in non-parallel calculation also. I'm using the 19.2 version of wien2k. I ran other structures and it works fine. On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, wrote: More questions: At which iteration is it crashing? At the first one or not? Is it crashing also in non-parallel calculation? Which WIEN2k version are you using? One remark: This second structure corresponds to FeNi, while the first one was for Fe2Ni. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 2:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error Calculations details spin-polarized PBE functional RKmax= changed from 5-9 After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI I tried with another bct structure of FeNi ( case.struct and case.in1 files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 On Sun, 4 Oct 2020 at 18:13, Tran, Fabien wrote: Hi, I can not reproduce this error, at least not with default parameters and PBE functional. You need to provide more information like the functional, spin-polarized or non-spin-polarized, the command that you executed, etc. Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
It crashes during the 1st iteration. Error occurs in non-parallel calculation also. I'm using the 19.2 version of wien2k. I ran other structures and it works fine. On Sun, 4 Oct 2020, 6:42 pm Tran, Fabien, wrote: > More questions: > At which iteration is it crashing? At the first one or not? > Is it crashing also in non-parallel calculation? > Which WIEN2k version are you using? > > One remark: > This second structure corresponds to FeNi, while the first one was for > Fe2Ni. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 2:58 PM > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] LAPW1 error > > Calculations details > spin-polarized > PBE functional > RKmax= changed from 5-9 > After initialization, I tried running the command runsp_lapw -p -ec 0.0001 > -cc 0.0001 -NI > > I tried with another bct structure of FeNi ( case.struct and case.in1 > files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 > > On Sun, 4 Oct 2020 at 18:13, Tran, Fabien > wrote: > Hi, > > I can not reproduce this error, at least not with default parameters and > PBE functional. > You need to provide more information like the functional, spin-polarized > or non-spin-polarized, > the command that you executed, etc. > Besides, are you sure that your structure is correct? It corresponds to > Fe2Ni, which seems very odd. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 10:26 AM > To: A Mailing list for WIEN2k users > Subject: [Wien] LAPW1 error > > Dear WIEN2k users, > I am trying to run scf on FeNi fct structure. while running I am getting > the error > > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 > ** check ERROR FILES! > Cholesky INFO = 262 > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. > > Here I have attached the case.struct and case.in1 files. > > Any help would be gratefully appreciated. Many thanks in advance. > > Regards > > -- > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > Chumukedima, Dimapur > Nagaland 797103, India > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > -- > > > > > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > > > Chumukedima, Dimapur > Nagaland 797103, India > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
More questions: At which iteration is it crashing? At the first one or not? Is it crashing also in non-parallel calculation? Which WIEN2k version are you using? One remark: This second structure corresponds to FeNi, while the first one was for Fe2Ni. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 2:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] LAPW1 error Calculations details spin-polarized PBE functional RKmax= changed from 5-9 After initialization, I tried running the command runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI I tried with another bct structure of FeNi ( case.struct and case.in1 files are attached), mentioned in the paper 10.1103/PhysRevB.90.014402 On Sun, 4 Oct 2020 at 18:13, Tran, Fabien wrote: Hi, I can not reproduce this error, at least not with default parameters and PBE functional. You need to provide more information like the functional, spin-polarized or non-spin-polarized, the command that you executed, etc. Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
Calculations details spin-polarized PBE functional RKmax= changed from 5-9 After initialization, I tried running the command *runsp_lapw -p -ec 0.0001 -cc 0.0001 -NI* I tried with another bct structure of FeNi ( case.struct and case.in1 files are attached), mentioned in the paper *10.1103/PhysRevB.90.014402* On Sun, 4 Oct 2020 at 18:13, Tran, Fabien wrote: > Hi, > > I can not reproduce this error, at least not with default parameters and > PBE functional. > You need to provide more information like the functional, spin-polarized > or non-spin-polarized, > the command that you executed, etc. > Besides, are you sure that your structure is correct? It corresponds to > Fe2Ni, which seems very odd. > > > From: Wien on behalf of Riyajul > Islam > Sent: Sunday, October 4, 2020 10:26 AM > To: A Mailing list for WIEN2k users > Subject: [Wien] LAPW1 error > > Dear WIEN2k users, > I am trying to run scf on FeNi fct structure. while running I am getting > the error > > ** Error in Parallel LAPW1 > ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 > ** check ERROR FILES! > Cholesky INFO = 262 > 'SECLR4' - POTRF (Scalapack/LAPACK) failed. > > Here I have attached the case.struct and case.in1 files. > > Any help would be gratefully appreciated. Many thanks in advance. > > Regards > > -- > Riyajul Islam > Ph.D Scholar > National Institute of Technology Nagaland > Chumukedima, Dimapur > Nagaland 797103, India > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India bct_FeNi.struct Description: Binary data bct_FeNi.in1 Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error
Hi, I can not reproduce this error, at least not with default parameters and PBE functional. You need to provide more information like the functional, spin-polarized or non-spin-polarized, the command that you executed, etc. Besides, are you sure that your structure is correct? It corresponds to Fe2Ni, which seems very odd. From: Wien on behalf of Riyajul Islam Sent: Sunday, October 4, 2020 10:26 AM To: A Mailing list for WIEN2k users Subject: [Wien] LAPW1 error Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] LAPW1 error
Dear WIEN2k users, I am trying to run scf on FeNi fct structure. while running I am getting the error ** Error in Parallel LAPW1 ** LAPW1 STOPPED at Sun Oct 4 13:53:54 IST 2020 ** check ERROR FILES! Cholesky INFO = 262 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Here I have attached the case.struct and case.in1 files. Any help would be gratefully appreciated. Many thanks in advance. Regards -- Riyajul Islam Ph.D Scholar National Institute of Technology Nagaland Chumukedima, Dimapur Nagaland 797103, India FeNi.in1 Description: Binary data FeNi.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
I guess it is not mentioned in the UG yet (I'll add this ...): Unfortunately, HDLOs can only be used in a regular scf cycle without SO A DOS (with case.qtl from lapw2) should be ok, but x qtl or optic cannot be used with HDLOs). Am 23.09.2017 um 18:39 schrieb Dürrschnabel, Michael: Dear Mr. Tran, dear Wien2k users, thanks for the hint. I tested it and it worked fine for the case that you neglect spin-orbit coupling. However, in this particular material system spin-orbit coupling plays an important role and should be switched on in your calculation. If you do so and run e.g. "runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI" the scf cycle runs up to LAPWSO. Afterwards, I get in the console: ** * FERMI - Error cp: cannot stat '.in.tmp': No such file or directory > stop error The file "uplapw2.error"- the only error file with non-zero file size- contains the following output: 'FERMI' - # of eigenvalues eq 0, check case.scf1 ** testerror: Error in Parallel LAPW2 There is no further error output. * *Best regards,* * * *Michael Duerrschnabel * * * *Additional info:* * * *case.inso (created by initso)* * * ** * WFFIL 4 0 0 llmax,ipr,kpot -10 1.5 Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -1.58 0.0010 CONT atom-number, E-param for RLO 2 -4.56 0.0001 STOP atom-number, E-param for RLO 3 -4.56 0.0001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers * *Von:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> im Auftrag von t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> *Gesendet:* Freitag, 22. September 2017 21:34:13 *An:* A Mailing list for WIEN2k users *Betreff:* Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Hi, the number of lines for the 1st atom is 7 since you added an HDLO: "0.30 6 0" --> "0.30 7 0" FT On Friday 2017-09-22 18:20, MD wrote: Date: Fri, 22 Sep 2017 18:20:37 From: MD <duerrschna...@geo.tu-darmstadt.de> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Dear Wien2k users, I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states using Wien2k v 17.1. LDA as exchange-correlation potential was selected. The system is spin-polarized and you need spin-orbit and the Hubbard U corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the Fermi level. The RMT's of Sm are quite large in this system and, thus, it might be of advance to use HDLO's for the Sm f states (my case.in1 see below). However, LAPW1 stops immediately whether spin-orbit or +U was selected or not throwing the following error (the scf cycle was started via wien2web): 'INILPW' - Invalid k-point file on unit 0 'LAPW1' - INILPW aborted unsuccessfully. Did I make a mistake or is it a bug? The case.in1 file should be correct, according to slide 16 of http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. Please let me know if you need more information than added below. Best regards, Michael Duerrschnabel Additional info: case.in1 file: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) 0.30 6 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 0.30 0. CONT 1 0 -3.20 0.0001 STOP 1 1 0.30 0. CONT 1 1 -1.58 0.0010 CONT 1 3 0.30 0.0010 CONT 1 // APW+lo for Sm f states 3 0.30 0.0010 CONT 2 // This should account for the HDLO of the Sm f states 2 0.30 0.0010 CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0. CONT 1 1 -4.56 0.0001 STOP 1 2 0.30 0.0010 CONT 1 0 0.30 0. CONT 1 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0. CONT 1 1 -4.56 0.0001 STOP 1 2 0.30 0.0010 CONT 1 0 0.30 0. CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband --- case.struct: SmCo5 H LATTICE,NONEQUIV.ATOMS: 3 191_P6/mmm MODE OF CALC=RELA unit=ang 9.459973 9.459973 7.502405 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Sm NPT= 781 R0=0.1000 RMT= 2.5000 Z: 62.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000
Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
Dear Mr. Tran, dear Wien2k users, thanks for the hint. I tested it and it worked fine for the case that you neglect spin-orbit coupling. However, in this particular material system spin-orbit coupling plays an important role and should be switched on in your calculation. If you do so and run e.g. "runsp_lapw -p -so -orb -i 150 -ec 0.0001 -cc 0.01 -NI" the scf cycle runs up to LAPWSO. Afterwards, I get in the console: FERMI - Error cp: cannot stat '.in.tmp': No such file or directory > stop error The file "uplapw2.error"- the only error file with non-zero file size- contains the following output: 'FERMI' - # of eigenvalues eq 0, check case.scf1 ** testerror: Error in Parallel LAPW2 There is no further error output. Best regards, Michael Duerrschnabel Additional info: case.inso (created by initso) WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of magnetization) 3 number of atoms with RLO 1 -1.58 0.0010 CONT atom-number, E-param for RLO 2 -4.56 0.0001 STOP atom-number, E-param for RLO 3 -4.56 0.0001 STOP atom-number, E-param for RLO 0 0 number of atoms without SO, atomnumbers Von: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> im Auftrag von t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> Gesendet: Freitag, 22. September 2017 21:34:13 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Hi, the number of lines for the 1st atom is 7 since you added an HDLO: "0.306 0" --> "0.307 0" FT On Friday 2017-09-22 18:20, MD wrote: >Date: Fri, 22 Sep 2017 18:20:37 >From: MD <duerrschna...@geo.tu-darmstadt.de> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: wien@zeus.theochem.tuwien.ac.at >Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 > > Dear Wien2k users, > > I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states > using Wien2k v 17.1. LDA as exchange-correlation potential was selected. > The system is spin-polarized and you need spin-orbit and the Hubbard U > corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the > Fermi level. The RMT's of Sm are quite large in this system and, thus, > it might be of advance to use HDLO's for the Sm f states (my case.in1 > see below). However, LAPW1 stops immediately whether spin-orbit or +U > was selected or not throwing the following error (the scf cycle was > started via wien2web): > > 'INILPW' - Invalid k-point file on unit 0 > > > 'LAPW1' - INILPW aborted unsuccessfully. > > Did I make a mistake or is it a bug? The case.in1 file should be > correct, according to slide 16 of > http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. > Please let me know if you need more information than added below. > > Best regards, > > Michael Duerrschnabel > > > > Additional info: > > > case.in1 file: > > WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) > 8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN > WF,V-NMT,lib,gridshape,hm/lm) > 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 00.30 0. CONT 1 > 0 -3.20 0.0001 STOP 1 > 10.30 0. CONT 1 > 1 -1.58 0.0010 CONT 1 > 30.30 0.0010 CONT 1 // APW+lo for Sm f states > 30.30 0.0010 CONT 2 // This should account for the HDLO of the > Sm f states > 20.30 0.0010 CONT 1 > 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 10.30 0. CONT 1 > 1 -4.56 0.0001 STOP 1 > 20.30 0.0010 CONT 1 > 00.30 0. CONT 1 > 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > 10.30 0. CONT 1 > 1 -4.56 0.0001 STOP 1 > 20.30 0.0010 CONT 1 > 00.30 0. CONT 1 > K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / > nband > > --- > > case.struct: > > SmCo5 > > H LATTICE,NONEQUIV.ATOMS: 3 191_P6/mmm > > MODE OF CALC=RELA unit=ang > > 9.459973 9.459973 7.502405 90.00 90.00120.00 > > ATOM -1: X=0. Y=0. Z=0. > MULT= 1 ISPLIT= 4 > Sm NPT= 781 R0=0.1000 RMT=2.5000 Z: 62.000 > > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000
Re: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
Hi, the number of lines for the 1st atom is 7 since you added an HDLO: "0.306 0" --> "0.307 0" FT On Friday 2017-09-22 18:20, MD wrote: Date: Fri, 22 Sep 2017 18:20:37 From: MD <duerrschna...@geo.tu-darmstadt.de> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] LAPW1 error using HDLO's for Sm f states in SmCo5 Dear Wien2k users, I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states using Wien2k v 17.1. LDA as exchange-correlation potential was selected. The system is spin-polarized and you need spin-orbit and the Hubbard U corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the Fermi level. The RMT's of Sm are quite large in this system and, thus, it might be of advance to use HDLO's for the Sm f states (my case.in1 see below). However, LAPW1 stops immediately whether spin-orbit or +U was selected or not throwing the following error (the scf cycle was started via wien2web): 'INILPW' - Invalid k-point file on unit 0 'LAPW1' - INILPW aborted unsuccessfully. Did I make a mistake or is it a bug? The case.in1 file should be correct, according to slide 16 of http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. Please let me know if you need more information than added below. Best regards, Michael Duerrschnabel Additional info: case.in1 file: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0. CONT 1 0 -3.20 0.0001 STOP 1 10.30 0. CONT 1 1 -1.58 0.0010 CONT 1 30.30 0.0010 CONT 1 // APW+lo for Sm f states 30.30 0.0010 CONT 2 // This should account for the HDLO of the Sm f states 20.30 0.0010 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0. CONT 1 1 -4.56 0.0001 STOP 1 20.30 0.0010 CONT 1 00.30 0. CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0. CONT 1 1 -4.56 0.0001 STOP 1 20.30 0.0010 CONT 1 00.30 0. CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband --- case.struct: SmCo5 H LATTICE,NONEQUIV.ATOMS: 3 191_P6/mmm MODE OF CALC=RELA unit=ang 9.459973 9.459973 7.502405 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Sm NPT= 781 R0=0.1000 RMT=2.5000 Z: 62.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0. MULT= 2 ISPLIT= 4 -2: X=0.6667 Y=0. Z=0. Co NPT= 781 R0=0.5000 RMT=2.1900 Z: 27.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 3 ISPLIT= 8 -3: X=0.5000 Y=0.5000 Z=0.5000 -3: X=0. Y=0.5000 Z=0.5000 Co NPT= 781 R0=0.5000 RMT=2.1900 Z: 27.000 LOCAL ROT MATRIX:0.8660254 0.500 0.000 -0.500 0.8660254 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. -1 1 0 0. 0 0-1 0. 1 -1 0 0 0. -1 1 0 0. 0 0 1 0. 2 -1 1 0 0. -1 0 0 0. 0 0-1 0. 3 -1 1 0 0. -1 0 0 0. 0 0 1 0. 4 -1 0 0 0. 0-1 0 0. 0 0-1 0. 5 -1 0 0 0. 0-1 0 0. 0 0 1 0. 6 -1 1 0 0. 0 1 0 0. 0 0-1 0. 7 -1 1 0 0. 0 1 0 0. 0 0 1 0. 8 0-1 0 0. -1 0 0 0. 0 0-1 0. 9 0-1 0 0. -1 0 0 0. 0 0 1 0. 10 0 1 0 0. -1 1 0 0. 0 0-1 0. 11 0 1 0 0. -1 1 0 0. 0 0 1 0. 12 0-1 0 0. 1-1 0 0. 0 0-1 0. 13 0-1 0 0. 1-1 0 0. 0 0 1 0. 14 0 1 0 0. 1 0 0 0. 0 0-1 0. 15 0 1 0 0. 1 0 0 0. 0 0 1 0. 16 1-1 0 0. 0-1 0 0. 0 0-1 0. 17 1-1 0 0. 0-1 0 0. 0 0 1 0. 18 1 0 0 0. 0 1 0 0. 0 0-1 0. 19 1 0 0
[Wien] LAPW1 error using HDLO's for Sm f states in SmCo5
Dear Wien2k users, I tried to run a scf cycle for SmCo5 using HDLO's for the Sm f-states using Wien2k v 17.1. LDA as exchange-correlation potential was selected. The system is spin-polarized and you need spin-orbit and the Hubbard U corrections (here: U=0.3 Ry, J=0, SIC). The Sm f-states lie close to the Fermi level. The RMT's of Sm are quite large in this system and, thus, it might be of advance to use HDLO's for the Sm f states (my case.in1 see below). However, LAPW1 stops immediately whether spin-orbit or +U was selected or not throwing the following error (the scf cycle was started via wien2web): 'INILPW' - Invalid k-point file on unit 0 'LAPW1' - INILPW aborted unsuccessfully. Did I make a mistake or is it a bug? The case.in1 file should be correct, according to slide 16 of http://susi.theochem.tuwien.ac.at/events/ws2017/notes/PB-getting_started.pdf. Please let me know if you need more information than added below. Best regards, Michael Duerrschnabel Additional info: case.in1 file: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 8 10 6 ELPA pxq hm (R-MT*K-MAX,MAX L IN WF,V-NMT,lib,gridshape,hm/lm) 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0. CONT 1 0 -3.20 0.0001 STOP 1 10.30 0. CONT 1 1 -1.58 0.0010 CONT 1 30.30 0.0010 CONT 1 // APW+lo for Sm f states 30.30 0.0010 CONT 2 // This should account for the HDLO of the Sm f states 20.30 0.0010 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0. CONT 1 1 -4.56 0.0001 STOP 1 20.30 0.0010 CONT 1 00.30 0. CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0. CONT 1 1 -4.56 0.0001 STOP 1 20.30 0.0010 CONT 1 00.30 0. CONT 1 K-VECTORS FROM UNIT:4 -9.0 1.5 187 emin / de (emax=Ef+de) / nband --- case.struct: SmCo5 H LATTICE,NONEQUIV.ATOMS: 3 191_P6/mmm MODE OF CALC=RELA unit=ang 9.459973 9.459973 7.502405 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Sm NPT= 781 R0=0.1000 RMT=2.5000 Z: 62.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0. MULT= 2 ISPLIT= 4 -2: X=0.6667 Y=0. Z=0. Co NPT= 781 R0=0.5000 RMT=2.1900 Z: 27.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 3 ISPLIT= 8 -3: X=0.5000 Y=0.5000 Z=0.5000 -3: X=0. Y=0.5000 Z=0.5000 Co NPT= 781 R0=0.5000 RMT=2.1900 Z: 27.000 LOCAL ROT MATRIX:0.8660254 0.500 0.000 -0.500 0.8660254 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. -1 1 0 0. 0 0-1 0. 1 -1 0 0 0. -1 1 0 0. 0 0 1 0. 2 -1 1 0 0. -1 0 0 0. 0 0-1 0. 3 -1 1 0 0. -1 0 0 0. 0 0 1 0. 4 -1 0 0 0. 0-1 0 0. 0 0-1 0. 5 -1 0 0 0. 0-1 0 0. 0 0 1 0. 6 -1 1 0 0. 0 1 0 0. 0 0-1 0. 7 -1 1 0 0. 0 1 0 0. 0 0 1 0. 8 0-1 0 0. -1 0 0 0. 0 0-1 0. 9 0-1 0 0. -1 0 0 0. 0 0 1 0. 10 0 1 0 0. -1 1 0 0. 0 0-1 0. 11 0 1 0 0. -1 1 0 0. 0 0 1 0. 12 0-1 0 0. 1-1 0 0. 0 0-1 0. 13 0-1 0 0. 1-1 0 0. 0 0 1 0. 14 0 1 0 0. 1 0 0 0. 0 0-1 0. 15 0 1 0 0. 1 0 0 0. 0 0 1 0. 16 1-1 0 0. 0-1 0 0. 0 0-1 0. 17 1-1 0 0. 0-1 0 0. 0 0 1 0. 18 1 0 0 0. 0 1 0 0. 0 0-1 0. 19 1 0 0 0. 0 1 0 0. 0 0 1 0. 20 1-1 0 0. 1 0 0 0. 0 0-1 0. 21 1-1 0 0. 1 0 0 0. 0 0 1 0. 22 1 0 0 0. 1-1 0 0. 0 0-1 0. 23 1 0 0 0. 1-1 0 0. 0 0 1 0. 24 -- Dr. Michael Dürrschnabel Technische Universität Darmstadt Department of Material- and Geosciences Raum/room: 52 Alarich-Weiß-Straße 2
Re: [Wien] lapw1.error
Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the value of c.Thank you very much for your cooperation.With best regardsMohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lapw1.error
Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar:
Correction: attached file contains 2.5 layers of STO instead of 2 layers
and 1.5 layers of LAO
On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar
I have checked out the lapw1.error , I found the following:
'SELECT' - no energy limits found for atom 7 L= 0
'SELECT' - E-bottom -8.58284 E-top -200.0
Dear Mohammed,
I have looked through struct file via xcrysden and see that distances
between atoms perpendicular to the film surface are too small (1.9 A).
I have some experience with La-Sr-Cu-O system and there was never a
distance less then 3 A between metals, and 1.8 A between metal-oxygen
(you have 0.98 A).
Such error ('SELECT' - no energy limits found for atom) is also a sign
of too close atoms.
Do consider attentively the structure, yours looks unrealistic, imho.
Best wishes
Lyudmila Dobysheva
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426001 Izhevsk, ul.Kirova 132
RUSSIA
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Re: [Wien] lapw1.error
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers for STO and 1.5 layer for LAO. I have saved the file and I have set automatically RMT and continue editing The initialization was Ok. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lapw1.error
Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also set automatically RMT and continue editing The initialization was Ok.Thank you very much for your help in advanceWith best regardsMohammed On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar mabuja...@yahoo.com wrote: Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go) lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 3pf+0w lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w stop error ---I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 ===How can I solve this error? Your help is so appreciated.With best regardsMohammed STO-LAO-interface-1.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lapw1.error
Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO Dear Prof. Blaha,I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also set automatically RMT and continue editing The initialization was Ok.Thank you very much for your help in advanceWith best regardsMohammed On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar mabuja...@yahoo.com wrote: Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go) lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 3pf+0w lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w stop error ---I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 ===How can I solve this error? Your help is so appreciated.With best regardsMohammed STO-LAO-interface-1.struct Description: Binary data ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lapw1.error
I'm abroad and cannot display your struct file correctly, nor can I test it at the moment. However, I saw that all RMT=2.0 which is for sure not correct. Am 04.02.2015 um 19:26 schrieb Mohammed Abujafar: Correction: attached file contains 2.5 layers of STO instead of 2 layers and 1.5 layers of LAO Dear Prof. Blaha, I copied my struct file to a new directory and I got the same error.Attached is my struct file with two layers of STO and 1.5 layer of LAO. I have saved the struct file and I have also set automatically RMT and continue editing http://astroem.phys.uniroma1.it:7890/util/structrmt.pl?SID=521174 The initialization was Ok.Thank you very much for your help in advance With best regards Mohammed On Tuesday, February 3, 2015 5:27 PM, Mohammed Abujafar mabuja...@yahoo.com wrote: Dear WIEN2k users, Hi, I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1(Tue Feb 3 17:10:02 CET 2015) (40/99 to go) lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 3pf+0w lapw1 -c (17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w stop error --- I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 === How can I solve this error? Your help is so appreciated. With best regards Mohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] LAPW1 error
Dear Prof Blaha, I am running an anti-ferromagnetic calculation for Chromium.When I run the SCF calculation via w2web ,its running fine.But when i try to run it through script(.sh) file,it is showing LAPW1 error.As I am a new user,I can't solve this problem.Please help me in solving this problem.The script file is given below. #!/bin/bash #SBATCH --job-name=Cu #SBATCH --ntasks=6 #SBATCH --account=nn2875k #SBATCH --time=60:30:0 #SBATCH --mem-per-cpu=4GB #SBATCH --constraint=ib ulimit -s unlimited ulimit -l unlimited ulimit -m unlimited source /etc/profile source /cluster/bin/jobsetup module load lapack intel intelmpi.intel openmpi.intel fftw # Setting some variables. PATH=$PATH:$HOME/lib/w215:. WORK=$SUBMITDIR # making scratch directory mkdir -p $SCRATCH/Cr RUN=$SCRATCH/Cr # Goto run dir cd $RUN #Create .machines file echo granularity:1 .machines echo extrafine:1 .machines sed 's/com/1:com/g' $TMPDIR/machines .machines # Copy inpufiles to common scratch cp $WORK/*.in* $RUN cp $WORK/*.struct $RUN cp $WORK/*.klist* $RUN cp $WORK/*.kgen* $RUN cp $WORK/Cr.clmsum $RUN/Cr.clmsum cp $WORK/*.rsp* $RUN ### -- Lokanath Patra Ph.D Scholar Dept. of Physics School of Applied and Basic Sciences Central University of Tamil Nadu Thiruvarur Tamil Nadu - 610101 Ph no - +91-8675834507 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] lapw1.error
Dear WIEN2k users,Hi,I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1 (Tue Feb 3 17:10:02 CET 2015) (40/99 to go) lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 3pf+0w lapw1 -c(17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w stop error ---I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 ===How can I solve this error? Your help is so appreciated.With best regardsMohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] lapw1.error
You made some error. It cannot be correct that one finds E-bottom for atom 7 at -8 Ry, but no E-top. a) Your struct file is wrong ? RMT om ??? b) initialization did not work. copy struct file in new directory and start again. Other wise we need more details (case.struct) Am 03.02.2015 um 17:27 schrieb Mohammed Abujafar: Dear WIEN2k users, Hi, I am trying to do interface calculations.I have built my interface without any problem.The initialization was done successfuly.When I start running the scf I got the following: LAPW0 END SELECT - Error stop error -- start (Tue Feb 3 17:10:02 CET 2015) with lapw0 (40/99 to go) cycle 1(Tue Feb 3 17:10:02 CET 2015) (40/99 to go) lapw0 (17:10:02) 18.526u 0.239s 0:18.99 98.7% 0+0k 15416+12552io 3pf+0w lapw1 -c (17:10:21) 0.321u 0.018s 0:00.40 82.5% 0+0k 3224+2504io 1pf+0w stop error --- I have checked out the lapw1.error , I found the following: 'SELECT' - no energy limits found for atom 7 L= 0 'SELECT' - E-bottom -8.58284 E-top -200.0 === How can I solve this error? Your help is so appreciated. With best regards Mohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] LAPW1 error (munmap_chunk)
Dear all, I am trying to perform a simple calculation using the attached struct file, but unfortunately I am getting an error message I do not understand. Could you please help me? (I am not sure whether there is some problem with the code, setting of my calculation, or the installation of the code.) I am using Wien2k 11. on openSuSE 12.1 system with installed Intel Composer 2011 (MKL+Fortran). The initialisation runs without any problem, lapw0 finishes OK, but then lapw1 crashes: LAPW0 END *** glibc detected *** /home/david/software/WIEN2k/WIEN2k_11.1/lapw1: munmap_chunk(): invalid pointer: 0x00de4220 *** === Backtrace: = /lib64/libc.so.6(+0x766d6)[0x2b97ae46b6d6] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_serv_allocate+0x2fd)[0x2b97acad8ded] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_dgemm_get_bufs+0xcc)[0x2b97b019316c] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_blas_dgemm_get_bufs+0x22)[0x2b97acadf792] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_xdgemm_par+0x928)[0x2b97b01eff18] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_blas_xdgemm_par+0xd1)[0x2b97acae13a1] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_dtrsm_left+0x3c4)[0x2b97b01be214] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_mc3.so(mkl_blas_xdtrsm+0x559)[0x2b97b01f5d19] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so(mkl_blas_xdtrsm+0xb9)[0x2b97acae1889] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so(mkl_blas_dtrsm+0x4d9)[0x2b97abb16699] /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so(dtrsm+0xe7)[0x2b97ab337217] /home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x4665a8] /home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x40eaa8] /home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x443723] /home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x404f4c] /lib64/libc.so.6(__libc_start_main+0xed)[0x2b97ae41623d] /home/david/software/WIEN2k/WIEN2k_11.1/lapw1[0x404e49] === Memory map: 0040-005a7000 r-xp 08:03 5899779 /home/david/software/WIEN2k/WIEN2k_11.1/lapw1 007a6000-007a7000 r--p 001a6000 08:03 5899779 /home/david/software/WIEN2k/WIEN2k_11.1/lapw1 007a7000-007b6000 rw-p 001a7000 08:03 5899779 /home/david/software/WIEN2k/WIEN2k_11.1/lapw1 007b6000-017b2000 rw-p 00:00 0 [heap] 2b97ab011000-2b97ab031000 r-xp 08:02 789099 /lib64/ld-2.14.1.so 2b97ab031000-2b97ab032000 rw-p 00:00 0 2b97ab231000-2b97ab232000 r--p 0002 08:02 789099 /lib64/ld-2.14.1.so 2b97ab232000-2b97ab233000 rw-p 00021000 08:02 789099 /lib64/ld-2.14.1.so 2b97ab233000-2b97ab234000 rw-p 00:00 0 2b97ab234000-2b97ab7c2000 r-xp 08:02 1086327 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b97ab7c2000-2b97ab9c2000 ---p 0058e000 08:02 1086327 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b97ab9c2000-2b97ab9d rw-p 0058e000 08:02 1086327 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_lp64.so 2b97ab9d-2b97ab9d6000 rw-p 00:00 0 2b97ab9d6000-2b97ac6ce000 r-xp 08:02 1086329 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b97ac6ce000-2b97ac8cd000 ---p 00cf8000 08:02 1086329 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b97ac8cd000-2b97aca25000 rw-p 00cf7000 08:02 1086329 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_intel_thread.so 2b97aca25000-2b97aca28000 rw-p 00:00 0 2b97aca28000-2b97ad83f000 r-xp 08:02 1086321 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b97ad83f000-2b97ada3e000 ---p 00e17000 08:02 1086321 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b97ada3e000-2b97ada52000 rw-p 00e16000 08:02 1086321 /opt/intel/composer_xe_2011_sp1.7.256/mkl/lib/intel64/libmkl_core.so 2b97ada52000-2b97ada62000 rw-p 00:00 0 2b97ada8f000-2b97adaa7000 r-xp 08:02 803205 /lib64/libpthread-2.14.1.so 2b97adaa7000-2b97adca6000 ---p 00018000 08:02 803205 /lib64/libpthread-2.14.1.so 2b97adca6000-2b97adca7000 r--p 00017000 08:02 803205 /lib64/libpthread-2.14.1.so 2b97adca7000-2b97adca8000 rw-p 00018000 08:02 803205 /lib64/libpthread-2.14.1.so 2b97adca8000-2b97adcad000 rw-p 00:00 0 2b97adcad000-2b97add03000 r-xp 08:02 803186 /lib64/libm-2.14.1.so 2b97add03000-2b97adf02000 ---p 00056000 08:02 803186 /lib64/libm-2.14.1.so 2b97adf02000-2b97adf03000 r--p 00055000 08:02 803186 /lib64/libm-2.14.1.so 2b97adf03000-2b97adf04000 rw-p 00056000 08:02 803186 /lib64/libm-2.14.1.so 2b97adf04000-2b97adfd r-xp 08:02 426171 /opt/intel/composer_xe_2011_sp1.7.256/compiler/lib/intel64/libiomp5.so
[Wien] LAPW1 error
Dear wien2k users and developers I have encountered several error message with wien2k11 using Intel Fortran composer 2011. Calculation of scf of TiC gives the following message LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PCRoutineLineSource lapw1 00431C4D hns_ 364 hns_tmp_.F lapw1 00411A73 calkpt_ 171 calkpt_tmp_.F lapw1 004470D3 MAIN__ 61 lapw1_tmp_.F lapw1 004088BC Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1 004087B9 Unknown Unknown Unknown stop error I tried again. But this time scf was successful but unable to run x lapw1 -band of bandstructure in the task. The following error message comes: forrtl: severe (24): end-of-file during read, unit 5, file /home/james/TiC1/TiC1.in1c Image PCRoutineLineSource lapw1c 0059997A Unknown Unknown Unknown lapw1c 00598476 Unknown Unknown Unknown lapw1c 004C7170 Unknown Unknown Unknown lapw1c 0048378F Unknown Unknown Unknown lapw1c 00482C97 Unknown Unknown Unknown lapw1c 004A2E81 Unknown Unknown Unknown lapw1c 0044380F inilpw_ 340 inilpw.f lapw1c 004465D3 MAIN__ 42 lapw1_tmp_.F lapw1c 0040892C Unknown Unknown Unknown libc.so.6 0037B541ECDD Unknown Unknown Unknown lapw1c 00408829 Unknown Unknown Unknown 0.004u 0.012s 0:00.14 7.1% 0+0k 4264+16io 19pf+0w error: command /home/james/wien2k/lapw1c lapw1.def failed What might be the cause of this error. please help thanks in advance Jameson Maibam Assam University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120625/d1697ff9/attachment.htm
[Wien] lapw1 error in parallel mode
Check it out in $WIENROOT. It is present there. Most likely, on your remote computer you do not have access (PATH) to the wien-root directory or your $PATH variable is not set (ssh-daemon options) Sometimes you can create in your .ssh directory a file called: config and put: SendEnv * into it. Am 04.05.2012 08:37, schrieb Debojyoti Mukherjee: Dear WIEN2k users, I have successfully compiled the WIEN2k coed in parallel machine; but at the time of running the code, I am getting an error message which is given below: LAPW0 END LAPW0 END LAPW0 END LAPW0 END bashtime2csh.pl_lapw: Command not found. bashtime2csh.pl_lapw: Command not found. bashtime2csh.pl_lapw: Command not found. bashtime2csh.pl_lapw: Command not found. bashtime2csh.pl_lapw: Command not found. bashtime2csh.pl_lapw: Command not found. It seems that inlapw1para_lapw script, it is calling one command by the name bashtime2csh.pl_lapw, which is not available with WIEN2K. Any help regarding this will be very much appreciated. Thanking you, Mr. Debojyoti Mukherjee -- Scientific Officer - D, Applied Physics Division, Bhabha Atomic Research Center, Mumbai - 400085, India. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] lapw1 error
Dear users, I have performed a simple scf calculation for SrTiO3 using Wien2k_08. If I run scf with k point set to 100, it runs smoothly. But when I increase the number of k point to 1000 or 1, it stops and shows error: LAPW0 END SELECT - Error stop error In *lapw1.error* file ?'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0? When I run the job parallel, it shows error LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N (standard_in) 1: illegal character: N ctest: Subscript out of range. Does anyone have a comment? How should I fix this problem? I'll appreciate your answer. Regards Hua Peng - Hua Peng Department of Physics ShanDong University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101127/c8d9bbb2/attachment.htm
[Wien] lapw1 error
Running out of disk space Check with: df Santhy Jaiker schrieb: Dear Blaha, thanks for your reply. - Did calcultion with new version WIEN2k_8.2 only - The content of lapw1.error Error in LAPW1 - If i simply continue withanother run_lapw, it gives same error in the first interation itself - In case.output1, after few iteration it simply stopped. - In case.scf1 doesn't have any message. - If i run scf with rkmax=7, it runs smoothly. If rkmax=8.5 or 9, it stops in few iteration and show error in lapw1. I will check NFS, and let you know. Regards, santhy jaiker */Peter Blaha pblaha at theochem.tuwien.ac.at/* wrote: Looks as if you are using some old WIEN2k version with some problem in force-convergence dedection.(atest: Subscript out of range.) Anyway, this has nothing to do with lapw1 and a possible error there. What is the content of lapw1.error ? What happens, if you simply continue with another run_lapw ?? I guess it could be due to slow NFS ? If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1 Santhy Jaiker schrieb: Dear Blaha, I tried with RKmax=8.5. In scf calcultion, after 17th iteration it stopped due to error. I copied the from 14 to 17th iteration. This time additionaly it shows that atest:subscription out of range form 15th iteration. in cycle 14 ETEST: .4500 CTEST: .0008515 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 15 ETEST: .2950 CTEST: -.0006866 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 16 ETEST: .1900 CTEST: -.0007273 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 17 ETEST: .0250 CTEST: -.0007588 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. stop error In dayfile, the error is mentioned as lapw1.def failed. To locate the error, if you want any other file, let me know, i will send in next mail. Thanks in advance. Regards, santhy jaiker */Santhy Jaiker /* wrote: Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax Energy EFG001 EFG002 EFG003 FGL002 FGL002 FGL003 7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248 6.496 4.363 7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111 6.223 3.118 8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292 8.584 1.721 8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126 10.253 2.37 9.0 -27195.62386 -2.26456 -1.63898 -0.20396 5.524 11.048 2.08 9.5 -27195.63807 -2.26382 -1.638 -0.203 5.706 11.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker */Peter Blaha /* wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run x lapw1, without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 file in zip folder with this mail. I am not able to locate the error in case.output1 file. Any reply about this error will be helpful. Thanks in advance. Regards, santhy jaiker P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras
[Wien] lapw1 error
Looks as if you are using some old WIEN2k version with some problem in force-convergence dedection.(atest: Subscript out of range.) Anyway, this has nothing to do with lapw1 and a possible error there. What is the content of lapw1.error ? What happens, if you simply continue with another run_lapw ?? I guess it could be due to slow NFS ? If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1 Santhy Jaiker schrieb: Dear Blaha, I tried with RKmax=8.5. In scf calcultion, after 17th iteration it stopped due to error. I copied the from 14 to 17th iteration. This time additionaly it shows that atest:subscription out of range form 15th iteration. in cycle 14ETEST: .4500 CTEST: .0008515 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 15ETEST: .2950 CTEST: -.0006866 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 16ETEST: .1900 CTEST: -.0007273 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 17ETEST: .0250 CTEST: -.0007588 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. stop error In dayfile, the error is mentioned as lapw1.def failed. To locate the error, if you want any other file, let me know, i will send in next mail. Thanks in advance. Regards, santhy jaiker */Santhy Jaiker k_santhy79 at yahoo.co.in/* wrote: Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax Energy EFG001 EFG002 EFG003 FGL002 FGL002 FGL003 7.0-27194.945453-2.38074-1.69842-0.229123.248 6.4964.363 7.5-27195.334269-2.27106-1.64080-0.224603.111 6.2233.118 8.0-27195.514622-2.21646-1.59369-0.203784.292 8.5841.721 8.5-27195.591384-2.24236-1.62922-0.203315.126 10.2532.37 9.0-27195.62386 -2.26456 -1.63898-0.20396 5.52411.0482.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.70611.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker */Peter Blaha pblaha at theochem.tuwien.ac.at/* wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run x lapw1, without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 file in zip folder with this mail. I am not able to locate the error in case.output1 file. Any reply about this error will be helpful. Thanks in advance. Regards, santhy jaiker P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** Bring your gang together. Do your thing. Find your favourite Yahoo! Group. http://in.rd.yahoo.com/tagline_groups_9/*http://in.promos.yahoo.com/groups/___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763
[Wien] lapw1 error
Dear Blaha, I tried with RKmax=8.5. In scf calcultion, after 17th iteration it stopped due to error. I copied the from 14 to 17th iteration. This time additionaly it shows that atest:subscription out of range form 15th iteration. in cycle 14ETEST: .4500 CTEST: .0008515 LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 15ETEST: .2950 CTEST: -.0006866 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 16ETEST: .1900 CTEST: -.0007273 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 1 1 0 in cycle 17ETEST: .0250 CTEST: -.0007588 LAPW0 END atest: Subscript out of range. atest: Subscript out of range. atest: Subscript out of range. stop error In dayfile, the error is mentioned as lapw1.def failed. To locate the error, if you want any other file, let me know, i will send in next mail. Thanks in advance. Regards, santhy jaiker Santhy Jaiker k_santhy79 at yahoo.co.in wrote: Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax EnergyEFG001EFG002EFG003FGL002FGL002 FGL003 7.0-27194.945453-2.38074-1.69842-0.229123.2486.496 4.363 7.5-27195.334269-2.27106-1.64080-0.224603.1116.223 3.118 8.0-27195.514622-2.21646-1.59369-0.203784.2928.584 1.721 8.5-27195.591384-2.24236 -1.62922-0.203315.12610.253 2.37 9.0-27195.62386 -2.26456 -1.63898-0.203965.52411.048 2.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.706 11.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run x lapw1, without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 file in zip folder with this mail. I am not able to locate the error in case.output1 file. Any reply about this error will be helpful. Thanks in advance. Regards, santhy jaiker P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - Bring your gang together. Do your thing. Find your favourite Yahoo! Group.___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - Explore your hobbies and interests. Click here to begin. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080718/35266d9b/attachment.html
[Wien] lapw1 error
Thanks for the suggestion. I will reduce RKmax. But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti RKmax EnergyEFG001EFG002EFG003FGL002FGL002 FGL003 7.0-27194.945453-2.38074-1.69842-0.229123.2486.496 4.363 7.5-27195.334269-2.27106-1.64080-0.224603.1116.223 3.118 8.0-27195.514622-2.21646-1.59369-0.203784.2928.584 1.721 8.5-27195.591384-2.24236-1.62922-0.203315.12610.253 2.37 9.0-27195.62386 -2.26456 -1.63898-0.203965.52411.048 2.08 9.5-27195.63807 -2.26382 -1.638-0.203 5.706 11.41 2.195 k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5 Regards, santhy jaiker Peter Blaha pblaha at theochem.tuwien.ac.at wrote: Your attached output1 file is NOT complete !! It crashed for the 223th k-point. Decrease RKmax. Dear Marks, Thanks for your reply. I applied your suggestion. If i run x lapw1, without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 file in zip folder with this mail. I am not able to locate the error in case.output1 file. Any reply about this error will be helpful. Thanks in advance. Regards, santhy jaiker P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** - Bring your gang together. Do your thing. Find your favourite Yahoo! Group. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080717/cee05de0/attachment.html
[Wien] lapw1 error
You need to do some more investigation before anyone can help you. 1) Look at the relevant case.output1 file. Does it contain more information as to what the error was? Where does it stop? 2) Look at the standard output. One way to do this is to run x lapw1 at the terminal and see what it says. (If you are running parallel you may need to look at case.output1_1 and use x lapw1 -p .) On Wed, Jul 16, 2008 at 7:08 AM, Santhy Jaiker k_santhy79 at yahoo.co.in wrote: Dear user, SCF stops at lapw1 of the first or second cycle for larger jobs, but it always runs well for small jobs. I am running a calculation for a unitcell having 12 atoms. Fe2Ti system space group=194 RMT=2.0 for Fe and Ti Gmax=14 RKmax=9 k.point=5000 1. I am using standalone workstation without quene. 2. Memory allocated for me is 2GB 3. Wien2k_08.2 version 4. no detailed information in the error file, just says error in lapw1 5. In dayfile, it mentions lapw1.def failed . I had gone through the mailing list. 1. I checked the memory space allocation It was already set to unlimted 2. I tried with setting OMP-NUM-THREAD=1 Still i am facing the same problem. Any suggestion will be appreciated Thanks in advance Regards, santhy jaiker Regards, Santhy Jaiker Research Scholar Materials Thermodynamics Lab Department of Metallurgical and Materials Engineering Indian Institute of Technology Madras Chennai - 600 036 India Tel: 91-044-22575763 ** A truly happy person is one who can enjoy the scenery on a detour ** From Chandigarh to Chennai - find friends all over India. Click here. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
[Wien] lapw1 error
Dear Friends, We have compiled our wien2k v7.03 by ifort 10 MkL 9 . I had no problem while executing scf completely but now for band strructure I can not run x lapw1 -band. The error that halts my lapw1 can be seen as follows: Cholesky INFO = 8163 'SECLR4' - POTRF (Scalapack/LAPACK) failed. Would you please help me solving this problem? If I should give more information tell me please. Thanks in advance Samaneh Javan -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080302/16f4b6df/attachment.html
[Wien] Lapw1 error
Dear Wein2k Users: I am installing Wien version 8 on a machine: Intel Core 2 Dou Proc with Intel motherboard with operating system openSuse 10.3 x86-64, Intel Fortran compiler (ifort)10.1.008 and Intel math Kernel lib 10.0.1.014. I am finished compiling without errors, but when I started to run TiC (example) I got following error: --- LAPW0 END *** glibc detected *** /home/devil/WIEN2k_08/lapw1: double free or corruption (!prev): 0x010a5ed0 *** === Backtrace: = /lib64/libc.so.6[0x2ac91912e21d] /lib64/libc.so.6(cfree+0x76)[0x2ac91912ff76] /home/devil/WIEN2k_08/lapw1[0x9c5801] /home/devil/WIEN2k_08/lapw1[0x46eb82] /home/devil/WIEN2k_08/lapw1[0x418b79] /home/devil/WIEN2k_08/lapw1[0x448441] /home/devil/WIEN2k_08/lapw1(realloc+0x1aa)[0x40c322] /lib64/libc.so.6(__libc_start_main+0xf4)[0x2ac9190ddb54] /home/devil/WIEN2k_08/lapw1(realloc+0xf1)[0x40c269] === Memory map: 0040-00abe000 r-xp 08:03 999719 /home/devil/WIEN2k_08/lapw1 00cbe000-00cbf000 r-xp 006be000 08:03 999719 /home/devil/WIEN2k_08/lapw1 00cbf000-00cdb000 rwxp 006bf000 08:03 999719 /home/devil/WIEN2k_08/lapw1 00cdb000-01554000 rwxp 00cdb000 00:00 0 [heap] 4000-40001000 ---p 4000 00:00 0 40001000-40011000 rwxp 40001000 00:00 0 40011000-40012000 ---p 40011000 00:00 0 40012000-4040a000 rwxp 40012000 00:00 0 2c00-2c321000 rwxp 2c00 00:00 0 2c321000-2aaab000 ---p 2c321000 00:00 0 2ac9188cd000-2ac9188e9000 r-xp 08:02 6033890 /lib64/ld-2.6.1.so 2ac9188e9000-2ac9188ea000 rwxp 2ac9188e9000 00:00 0 2ac918904000-2ac918a75000 rwxp 2ac918904000 00:00 0 2ac918ae8000-2ac918aea000 rwxp 0001b000 08:02 6033890 /lib64/ld-2.6.1.so 2ac918aea000-2ac918aff000 r-xp 08:02 6033923 /lib64/libpthread-2.6.1.so 2ac918aff000-2ac918cff000 ---p 00015000 08:02 6033923 /lib64/libpthread-2.6.1.so 2ac918cff000-2ac918d01000 rwxp 00015000 08:02 6033923 /lib64/libpthread-2.6.1.so 2ac918d01000-2ac918d05000 rwxp 2ac918d01000 00:00 0 2ac918d05000-2ac918d62000 r-xp 08:02 4435079 /opt/intel/fce/10.1.008/lib/libguide.so 2ac918d62000-2ac918e61000 ---p 0005d000 08:02 4435079 /opt/intel/fce/10.1.008/lib/libguide.so 2ac918e61000-2ac918e66000 rwxp 0005c000 08:02 4435079 /opt/intel/fce/10.1.008/lib/libguide.so 2ac918e66000-2ac918e6c000 rwxp 2ac918e66000 00:00 0 2ac918e6c000-2ac918ebe000 r-xp 08:02 6033905 /lib64/libm-2.6.1.so 2ac918ebe000-2ac9190bd000 ---p 00052000 08:02 6033905 /lib64/libm-2.6.1.so 2ac9190bd000-2ac9190bf000 rwxp 00051000 08:02 6033905 /lib64/libm-2.6.1.so 2ac9190bf000-2ac9190c rwxp 2ac9190bf000 00:00 0 2ac9190c-2ac9191fc000 r-xp 08:02 6033897 /lib64/libc-2.6.1.so 2ac9191fc000-2ac9193fc000 ---p 0013c000 08:02 6033897 /lib64/libc-2.6.1.so 2ac9193fc000-2ac9193ff000 r-xp 0013c000 08:02 6033897 /lib64/libc-2.6.1.so 2ac9193ff000-2ac919401000 rwxp 0013f000 08:02 6033897 /lib64/libc-2.6.1.so 2ac919401000-2ac919406000 rwxp 2ac919401000 00:00 0 2ac919406000-2ac919413000 r-xp 08:02 6033975 /lib64/libgcc_s.so.1 2ac919413000-2ac919612000 ---p d000 08:02 6033975 /lib64/libgcc_s.so.1 2ac919612000-2ac919614000 rwxp c000 08:02 6033975 /lib64/libgcc_s.so.1 2ac919614000-2ac919616000 r-xp 08:02 6033903 /lib64/libdl-2.6.1.so 2ac919616000-2ac919816000 ---p 2000 08:02 6033903 /lib64/libdl-2.6.1.so 2ac919816000-2ac919818000 rwxp 2000 08:02 6033903 /lib64/libdl-2.6.1.so 2ac919818000-2ac91981a000 rwxp 2ac919818000 00:00 0 7fff921b6000-7fff921dd000 rwxp 7fff921b6000 00:00 0 [stack] ff60-ff601000 r-xp 00:00 0 [vdso] stop error -- any suggestions? D.Vingurt -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080213/85cf2b0e/attachment.html
